2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide

C13H17BrN2OS — CID 107277380

IUPAC2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(Br)c2)C(C)CO1
InChIInChI=1S/C13H17BrN2OS/c1-8-7-17-9(2)6-16(8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyCSDZNIZPDZSJPC-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.70
Rot. Bonds2

About 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide

2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 107277380) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID107277380
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(Br)c2)C(C)CO1
InChIInChI=1S/C13H17BrN2OS/c1-8-7-17-9(2)6-16(8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyCSDZNIZPDZSJPC-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(2,5-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278566
2-chloro-4-(2,5-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62948700
2-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 43544898
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81204035
2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide
CID 107278137
3-(2,5-dimethylmorpholin-4-yl)pyridine-4-carbothioamide
CID 113269552
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 107279128
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
CID 106751450
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide (CID 107277380) is 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)c(Br)c2)C(C)CO1.
What is the InChIKey of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is CSDZNIZPDZSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8-7-17-9(2)6-16(8)10-3-4-11(13(15)18)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18).
What are the key properties of 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide?
2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107277380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).